5-(2-chloro-4-methoxyphenoxymethyl)-N-(4-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 789033
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(CCO)C
• Canonical SMILES: OCCC(NC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C16H20ClN3O4/c1-10(5-6-21)18-16(22)14-7-11(19-20-14)9-24-15-4-3-12(23-2)8-13(15)17/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: VTVFSBSHEDPDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(4-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(4-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(3-hydroxy-1-methylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110274
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4571004
• LogD (pH = 7.4): 1.4490311
• Log P: 1.4572057
• 摩尔折射率: 91.1463 cm^3
• 极化性: 34.57685 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.36
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8